#!/usr/bin/env python
#  ccsdr12_be
#  ------------
#  Molecule:         Be in D2h
#  Wave Function:    CC2-R12/B/1 CCSD(R12)/B/1 
#  Test Purpose:     test CC2-R12/CCSD(R12) using .NATVIR option


import os
import sys

sys.path.append(os.path.join(os.path.dirname(__file__), '..'))
from runtest_dalton import Filter, TestRun

test = TestRun(__file__, sys.argv)

f = Filter()
f.add(string = 'Total MP2-R12/B energy',
      abs_tolerance = 1.0e-5)
f.add(string = 'Total CC2-R12/B energy',
      abs_tolerance = 1.0e-5)
f.add(string = 'Total CCSD(R12)/B energy',
      abs_tolerance = 1.0e-6)
f.add(from_string = 'Total energies in Hartree',
      num_lines = 5,
      abs_tolerance = 1.0e-5)

test.run(['ccsdr12_be.dal'], ['ccsdr12_be.mol'], f={'out': f},
         accepted_errors=['not implemented for parallel calculations.'])

sys.exit(test.return_code)
